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CHEBI:87436 - 4-methylpent-2-enoyl-CoA

Default Structure
ChEBI IDCHEBI:87436
ChEBI Name4-methylpent-2-enoyl-CoA
Stars
DefinitionAn alk-2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-methylpent-2-enoic acid.
Last Modified5 February 2018
SubmitterSteve
DownloadsMolfile
FormulaC27H44N7O17P3S
Net Charge0
Average Mass863.670
Monoisotopic Mass863.17272
SMILESCC(C)C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
InChIInChI=1S/C27H44N7O17P3S/c1-15(2)5-6-18(36)55-10-9-29-17(35)7-8-30-25(39)22(38)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-21(50-52(40,41)42)20(37)26(49-16)34-14-33-19-23(28)31-13-32-24(19)34/h5-6,13-16,20-22,26,37-38H,7-12H2,1-4H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1
InChIKeyGJLUGLKKLPHWPU-HDRQGHTBSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
4-methylpent-2-enoyl-CoA (CHEBI:87436) is a alk-2-enoyl-CoA (CHEBI:15469)
4-methylpent-2-enoyl-CoA (CHEBI:87436) is a methyl-branched fatty acyl-CoA (CHEBI:25271)
4-methylpent-2-enoyl-CoA (CHEBI:87436) is a monounsaturated fatty acyl-CoA (CHEBI:139575)
4-methylpent-2-enoyl-CoA (CHEBI:87436) is a short-chain fatty acyl-CoA (CHEBI:61905)
4-methylpent-2-enoyl-CoA (CHEBI:87436) is conjugate acid of 4-methylpent-2-enoyl-CoA(4−) (CHEBI:87120)
Incoming Relation(s)
4-methylpent-2-enoyl-CoA(4−) (CHEBI:87120) is conjugate base of 4-methylpent-2-enoyl-CoA (CHEBI:87436)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-pent-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
Synonym  Source
4-methylpent-2-enoyl-coenzyme AChEBI
Manual XrefsDatabases
CPD-18023MetaCyc